2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile

C27H28N4O4 — CID 156500707

IUPAC2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCCC[C@@H]1COc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C27H28N4O4/c28-14-18-5-1-2-6-19(18)15-30-12-4-3-7-21(30)17-35-22-8-9-23-20(13-22)16-31(27(23)34)24-10-11-25(32)29-26(24)33/h1-2,5-6,8-9,13,21,24H,3-4,7,10-12,15-17H2,(H,29,32,33)/t21-,24?/m1/s1
InChIKeyJHYJISPZAQABLX-CILPGNKCSA-N
MW472.55 g/mol
LogP2.75
Rot. Bonds6

About 2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile

2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 156500707) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID156500707
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCCC[C@@H]1COc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C27H28N4O4/c28-14-18-5-1-2-6-19(18)15-30-12-4-3-7-21(30)17-35-22-8-9-23-20(13-22)16-31(27(23)34)24-10-11-25(32)29-26(24)33/h1-2,5-6,8-9,13,21,24H,3-4,7,10-12,15-17H2,(H,29,32,33)/t21-,24?/m1/s1
InChIKeyJHYJISPZAQABLX-CILPGNKCSA-N
XLogP2.75
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-[6-[[(2R)-1-[(2-methoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500798
3-[3-oxo-6-[[(2S)-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156512034
4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]-3-methoxybenzonitrile
CID 156500609
3-[6-[[1-[[2-(methylamino)-3-pyridinyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500770
3-[6-[[(2R)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156501026
3-[6-[[(2R)-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500691
3-[6-[[(2R)-1-(2-methylpropyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500672
3-[6-[[(2R)-1-[(6-fluoro-3-pyridinyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500977
4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzenesulfonamide
CID 156501020
3-[6-[[1-[(3-fluoro-2-methylcyclobuten-1-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174201274
3-[6-[[(2R)-1-[(3-methylcyclobutyl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174202485
3-[6-[[(2R)-1-[(1-methyl-5-phenylpyrazol-3-yl)methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156500932

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile (CID 156500707) is 2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCCC[C@@H]1COc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is JHYJISPZAQABLX-CILPGNKCSA-N. The full InChI is InChI=1S/C27H28N4O4/c28-14-18-5-1-2-6-19(18)15-30-12-4-3-7-21(30)17-35-22-8-9-23-20(13-22)16-31(27(23)34)24-10-11-25(32)29-26(24)33/h1-2,5-6,8-9,13,21,24H,3-4,7,10-12,15-17H2,(H,29,32,33)/t21-,24?/m1/s1.
What are the key properties of 2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile?
2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 472.55 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 156500707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).